Random explorations of materials space – Chris Pickard, Department of Materials Science, The University of Cambridge

November 14, 2019 @ 4:00 pm – 5:00 pm
Mott Seminar Room
Cavendish Laboratory
Stephen Walley

Over the last decade, high pressure and materials research has been transformed by the ability to predict both the structures and properties of materials from first principles. This progress has been achieved through the combination of stochastic approaches, such as Ab Initio Random Structure Searching (AIRSS), with reliable and efficient first principles methods such as CASTEP. Diverse ensembles of initial structures are generated, then structurally optimized, and the resulting low energy structures are candidates for stable, and metastable, phases and/or defects and interfaces that might be experimentally realised.